[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid

C30H22F2N4O8 — CID 68772368

IUPAC[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid
SMILESCc1oc(-c2ccc(NC(=O)OCc3ccccc3)cc2F)nc1C(=O)OCc1coc(-c2ccc(NC(=O)O)cc2F)n1
InChIInChI=1S/C30H22F2N4O8/c1-16-25(28(37)42-15-20-14-41-26(33-20)21-9-7-18(11-23(21)31)34-29(38)39)36-27(44-16)22-10-8-19(12-24(22)32)35-30(40)43-13-17-5-3-2-4-6-17/h2-12,14,34H,13,15H2,1H3,(H,35,40)(H,38,39)
InChIKeyWPMFWULVXBWUTM-UHFFFAOYSA-N
MW604.52 g/mol
LogP6.78
Rot. Bonds9

About [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid

[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid (PubChem CID 68772368) has the molecular formula C30H22F2N4O8 and a molecular weight of 604.52 g/mol. Its IUPAC name is [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid
PubChem CID68772368
Molecular FormulaC30H22F2N4O8
Molecular Weight604.52 g/mol
Exact Mass604.14
IUPAC Name[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid
SMILESCc1oc(-c2ccc(NC(=O)OCc3ccccc3)cc2F)nc1C(=O)OCc1coc(-c2ccc(NC(=O)O)cc2F)n1
InChIInChI=1S/C30H22F2N4O8/c1-16-25(28(37)42-15-20-14-41-26(33-20)21-9-7-18(11-23(21)31)34-29(38)39)36-27(44-16)22-10-8-19(12-24(22)32)35-30(40)43-13-17-5-3-2-4-6-17/h2-12,14,34H,13,15H2,1H3,(H,35,40)(H,38,39)
InChIKeyWPMFWULVXBWUTM-UHFFFAOYSA-N
XLogP6.78
TPSA166.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.52
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid?
The IUPAC name of [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid (CID 68772368) is [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid?
The canonical SMILES for [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid is Cc1oc(-c2ccc(NC(=O)OCc3ccccc3)cc2F)nc1C(=O)OCc1coc(-c2ccc(NC(=O)O)cc2F)n1.
What is the InChIKey of [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid?
The InChIKey is WPMFWULVXBWUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O8/c1-16-25(28(37)42-15-20-14-41-26(33-20)21-9-7-18(11-23(21)31)34-29(38)39)36-27(44-16)22-10-8-19(12-24(22)32)35-30(40)43-13-17-5-3-2-4-6-17/h2-12,14,34H,13,15H2,1H3,(H,35,40)(H,38,39).
What are the key properties of [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid?
[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid has a molecular weight of 604.52 g/mol, XLogP of 6.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 68772368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).